2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H11F3N4O2S — CID 58448282

IUPAC2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2csc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C17H11F3N4O2S/c18-17(19,20)13-7-12(9-27-13)26-8-11-6-14(25)24-16(21-11)22-15(23-24)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22,23)
InChIKeyUNDQSQGVJWEKRU-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.74
Rot. Bonds4

About 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448282) has the molecular formula C17H11F3N4O2S and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448282
Molecular FormulaC17H11F3N4O2S
Molecular Weight392.36 g/mol
Exact Mass392.06
IUPAC Name2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2csc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C17H11F3N4O2S/c18-17(19,20)13-7-12(9-27-13)26-8-11-6-14(25)24-16(21-11)22-15(23-24)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22,23)
InChIKeyUNDQSQGVJWEKRU-UHFFFAOYSA-N
XLogP3.74
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448282) is 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2csc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UNDQSQGVJWEKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S/c18-17(19,20)13-7-12(9-27-13)26-8-11-6-14(25)24-16(21-11)22-15(23-24)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 392.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).